CID 5479377

N-(2(r)-hydroxy-1(s)-indanyl)-5(s)-[(tert-butyloxycarbonyl)amino]-4(s)-hydroxy-6-(4-hydroxyphenyl)-2-(r)-[(4-hydroxyphenyl)methyl]hexanamide

Structural Information

Molecular Formula
C33H40N2O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)O)[C@H](C[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C33H40N2O7/c1-33(2,3)42-32(41)34-27(17-21-10-14-25(37)15-11-21)28(38)19-23(16-20-8-12-24(36)13-9-20)31(40)35-30-26-7-5-4-6-22(26)18-29(30)39/h4-15,23,27-30,36-39H,16-19H2,1-3H3,(H,34,41)(H,35,40)/t23-,27+,28+,29-,30+/m1/s1
InChIKey
OZGPXSDVWSRZFO-QSHKSBDLSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]-6-oxohexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

576.28357 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.29085 236.0
[M+Na]+ 599.27279 233.0
[M-H]- 575.27629 239.8
[M+NH4]+ 594.31739 237.8
[M+K]+ 615.24673 231.3
[M+H-H2O]+ 559.28083 227.6
[M+HCOO]- 621.28177 245.0
[M+CH3COO]- 635.29742 254.7
[M+Na-2H]- 597.25824 230.7
[M]+ 576.28302 234.8
[M]- 576.28412 234.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe